GENERAL INFO

Title: /69 69_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475485
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BN3
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.477314292 Eh

Spin

S^2

S**2 before annihilation = 0.7762

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5214 3.7132 0.2942 8.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3359 -111.6675 -92.6338 8.8189 0.6343 -1.7763

JOB |

Energies

Energy Value Units
SCF Done: -659.477314292 Eh
Zero-point correction 0.339007 Eh
Thermal correction to Energy 0.356228 Eh
Thermal correction to Enthalpy 0.357172 Eh
Thermal correction to Gibbs Free Energy 0.291597 Eh
Sum of electronic and zero-point Energies -659.138308 Eh
Sum of electronic and thermal Energies -659.121086 Eh
Sum of electronic and thermal Enthalpies -659.120142 Eh
Sum of electronic and thermal Free Energies -659.185718 Eh

Spin

S^2

S**2 before annihilation = 0.7762

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5214 3.7132 0.2942 8.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3359 -111.6675 -92.6338 8.8189 0.6343 -1.7763

JOB |

Energies

Energy Value Units
SCF Done: -660.183939898 Eh

Energy Value Units
HF -660.1839399 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8150 3.5873 0.2828 8.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0405 -112.3069 -93.2329 8.2173 0.5947 -1.7550

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